(3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate

C17H19NO3 — CID 21148127

IUPAC(3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate
SMILESCc1cc(OC(=O)c2ccc(N)cc2O)cc(C(C)C)c1
InChIInChI=1S/C17H19NO3/c1-10(2)12-6-11(3)7-14(8-12)21-17(20)15-5-4-13(18)9-16(15)19/h4-10,19H,18H2,1-3H3
InChIKeyPVFXRSDYFABDEU-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.63
Rot. Bonds3

About (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate

(3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate (PubChem CID 21148127) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate.

Molecular Properties

Compound Name(3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate
PubChem CID21148127
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate
SMILESCc1cc(OC(=O)c2ccc(N)cc2O)cc(C(C)C)c1
InChIInChI=1S/C17H19NO3/c1-10(2)12-6-11(3)7-14(8-12)21-17(20)15-5-4-13(18)9-16(15)19/h4-10,19H,18H2,1-3H3
InChIKeyPVFXRSDYFABDEU-UHFFFAOYSA-N
XLogP3.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate?
The IUPAC name of (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate (CID 21148127) is (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate.
What is the SMILES notation for (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate?
The canonical SMILES for (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate is Cc1cc(OC(=O)c2ccc(N)cc2O)cc(C(C)C)c1.
What is the InChIKey of (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate?
The InChIKey is PVFXRSDYFABDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10(2)12-6-11(3)7-14(8-12)21-17(20)15-5-4-13(18)9-16(15)19/h4-10,19H,18H2,1-3H3.
What are the key properties of (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate?
(3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate has a molecular weight of 285.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate is sourced from PubChem (CID 21148127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).